N-[2-(azepan-1-yl)-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 346014
• 分子式: C24H27F2N5O
• 平均质量: 439.5008864
• 单一同位素质量: 439.21836695
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C24H27F2N5O/c25-20-11-8-12-21(26)19(20)16-31-17-22(28-29-31)24(32)27-15-23(18-9-4-3-5-10-18)30-13-6-1-2-7-14-30/h3-5,8-12,17,23H,1-2,6-7,13-16H2,(H,27,32)
• InChIKey: URLDELMOTIKTEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(1-azepanyl)-2-phenylethyl]-1-(2,6-difluorobenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.698192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6638101
• LogD (pH = 7.4): 3.40346
• Log P: 4.5880933
• 摩尔折射率: 131.0118 cm^3
• 极化性: 44.9276 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.46
• LOG S: -4.49
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7